8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C35H36ClN9O — CID 160618851

IUPAC8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4[C@H]5CN(C6COC6)C[C@@H]45)NN3)c3cccnc3)cc12)c1ccccc1
InChIInChI=1S/C35H36ClN9O/c1-2-30(21-7-4-3-5-8-21)41-32-23(13-37)15-39-34-26(32)11-24(12-29(34)36)40-33(22-9-6-10-38-14-22)31-18-45(43-42-31)35-27-16-44(17-28(27)35)25-19-46-20-25/h3-12,14-15,18,25,27-28,30,33,35,40,42-43H,2,16-17,19-20H2,1H3,(H,39,41)/t27-,28+,30-,33+,35?/m1/s1
InChIKeyRGLFNUUHLGHHQP-ZWCTXPHNSA-N
MW634.19 g/mol
LogP5.37
Rot. Bonds10

About 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 160618851) has the molecular formula C35H36ClN9O and a molecular weight of 634.19 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID160618851
Molecular FormulaC35H36ClN9O
Molecular Weight634.19 g/mol
Exact Mass633.27
IUPAC Name8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4[C@H]5CN(C6COC6)C[C@@H]45)NN3)c3cccnc3)cc12)c1ccccc1
InChIInChI=1S/C35H36ClN9O/c1-2-30(21-7-4-3-5-8-21)41-32-23(13-37)15-39-34-26(32)11-24(12-29(34)36)40-33(22-9-6-10-38-14-22)31-18-45(43-42-31)35-27-16-44(17-28(27)35)25-19-46-20-25/h3-12,14-15,18,25,27-28,30,33,35,40,42-43H,2,16-17,19-20H2,1H3,(H,39,41)/t27-,28+,30-,33+,35?/m1/s1
InChIKeyRGLFNUUHLGHHQP-ZWCTXPHNSA-N
XLogP5.37
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 160618851) is 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4[C@H]5CN(C6COC6)C[C@@H]45)NN3)c3cccnc3)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is RGLFNUUHLGHHQP-ZWCTXPHNSA-N. The full InChI is InChI=1S/C35H36ClN9O/c1-2-30(21-7-4-3-5-8-21)41-32-23(13-37)15-39-34-26(32)11-24(12-29(34)36)40-33(22-9-6-10-38-14-22)31-18-45(43-42-31)35-27-16-44(17-28(27)35)25-19-46-20-25/h3-12,14-15,18,25,27-28,30,33,35,40,42-43H,2,16-17,19-20H2,1H3,(H,39,41)/t27-,28+,30-,33+,35?/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 634.19 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 160618851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).